8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 523462
• 分子式: C23H30ClN5O3
• 平均质量: 459.969
• 单一同位素质量: 459.20371753
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1C)C)Cl)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(C)nn(c1Cl)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H30ClN5O3/c1-5-29-22(31)28(14-17-7-6-8-18(13-17)32-4)21(30)23(29)9-11-27(12-10-23)15-19-16(2)25-26(3)20(19)24/h6-8,13H,5,9-12,14-15H2,1-4H3
• InChIKey: CMBFVVFDZYIWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-3-(3-methoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30638298
• LogD (pH = 7.4): 1.3673508
• Log P: 1.7784535
• 摩尔折射率: 135.0682 cm^3
• 极化性: 47.45521 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.09
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4